1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

C19H27NO3 — CID 72906837

IUPAC1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1C[C@@H](C)[C@](O)(C2CCC2)C1
InChIInChI=1S/C19H27NO3/c1-14-12-20(13-19(14,22)16-7-5-8-16)18(21)11-10-15-6-3-4-9-17(15)23-2/h3-4,6,9,14,16,22H,5,7-8,10-13H2,1-2H3/t14-,19+/m1/s1
InChIKeyWJDUFJUXJKSDFX-KUHUBIRLSA-N
MW317.43 g/mol
LogP2.64
Rot. Bonds5

About 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (PubChem CID 72906837) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
PubChem CID72906837
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1C[C@@H](C)[C@](O)(C2CCC2)C1
InChIInChI=1S/C19H27NO3/c1-14-12-20(13-19(14,22)16-7-5-8-16)18(21)11-10-15-6-3-4-9-17(15)23-2/h3-4,6,9,14,16,22H,5,7-8,10-13H2,1-2H3/t14-,19+/m1/s1
InChIKeyWJDUFJUXJKSDFX-KUHUBIRLSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 72908895
1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 72919697
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 56896304
1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95758872
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
3-(2-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488395
(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
CID 95194118
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
3-(2-methoxyphenyl)-1-(4-phenoxypiperidin-1-yl)propan-1-one
CID 110396740
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 99787961

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (CID 72906837) is 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1CCC(=O)N1C[C@@H](C)[C@](O)(C2CCC2)C1.
What is the InChIKey of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The InChIKey is WJDUFJUXJKSDFX-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H27NO3/c1-14-12-20(13-19(14,22)16-7-5-8-16)18(21)11-10-15-6-3-4-9-17(15)23-2/h3-4,6,9,14,16,22H,5,7-8,10-13H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 317.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 72906837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).